Structure of PDB 1nne Chain B Binding Site BS04

Receptor Information
>1nne Chain B (length=759) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEGMLKGEGPGPLPPLLQQYVELRDQYPDYLLLFQVGDFYECFGEDAERL
ARALGLVLTHKTSKDFTTPMAGIPLRAFEAYAERLLKMGFRLAVADQVEP
LVRREVTQLLTPGTLLQESLLPREANYLAAIATGDGWGLAFLDVSTGEFK
GTVLKSKSALYDELFRHRPAEVLLAPELLENGAFLDEFRKRFPVMLSEAP
FEPEGEGPLALRRARGALLAYAQRTQGGALSLQPFRFYDPGAFMRLPEAT
LRALEVFEPLRGQDTLFSVLDETRTAPGRRLLQSWLRHPLLDRGPLEARL
DRVEGFVREGALREGVRRLLYRLADLERLATRLELGRASPKDLGALRRSL
QILPELRALLGEEVGLPDLSPLKEELEAALVEDPPLKVSEGGLIREGYDP
DLDALRAAHREGVAYFLELEERERERTGIPTLKVGYNAVFGYYLEVTRPY
YERVPKEYRPVQTLKDRQRYTLPEMKEKEREVYRLEALIRRREEEVFLEV
RERAKRQAEALREAARILAELDVYAALAEVAVRYGYVRPRFGDRLQIRAG
RHPVVERRTEFVPNDLEMAHELVLITGPNMAGKSTFLRQTALIALLAQVG
SFVPAEEAHLPLFDGIYTRIGASDDLAGGKSTFMVEMEEVALILKEATEN
SLVLLDEVGRGTSSLDGVAIATAVAEALHERRAYTLFATHYFELTALGLP
RLKNLHVAAREEAGGLVFYHQVLPGPASKSYGVEVAAMAGLPKEVVARAR
ALLQAMAAR
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1nne Chain B Residue 1999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nne Crystal structure and biochemical analysis of the MutS-ADP-Beryllium Fluoride complex suggests a conserved mechanism for ATP interactions in mismatch repair
Resolution3.11 Å
Binding residue
(original residue number in PDB)		F1567 V1568 N1585 M1586 G1588 K1589 S1590 T1591 H1726
Binding residue
(residue number reindexed from 1)		F561 V562 N579 M580 G582 K583 S584 T585 H720
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0003690 double-stranded DNA binding
GO:0005524 ATP binding
GO:0030983 mismatched DNA binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006281 DNA repair
GO:0006298 mismatch repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1nne, PDBe:1nne, PDBj:1nne
PDBsum1nne
PubMed12582174
UniProtQ56215|MUTS_THEAQ DNA mismatch repair protein MutS (Gene Name=mutS)

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